sulfosulfuron_CONF245_water

Title:	sulfosulfuron_CONF245_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425703
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N6O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
sulfosulfuron_CONF245_water
S	-0.983767	-1.237619	2.323365
S	-1.434051	1.772304	0.224681
O	0.046043	-0.204849	2.328537
O	-1.679953	-1.545639	3.567773
O	-1.176395	2.259951	1.560530
O	-2.064035	2.656795	-0.731325
O	-0.858554	0.392180	-2.239885
O	3.974922	1.612320	1.590551
O	5.673339	-1.286616	-1.609634
N	-3.509444	0.027849	-0.430562
N	-3.188861	-1.707458	0.940972
N	0.036331	1.278806	-0.359924
N	1.360960	0.163323	-1.920071
N	2.651277	0.915369	-0.140752
N	3.510489	-0.559903	-1.772206
C	-2.371977	0.296270	0.308346
C	-2.228653	-0.807090	1.128314
C	-3.967692	-1.203680	-0.006593
C	-0.293545	-2.740670	1.648363
C	-4.147213	0.715430	-1.428019
C	-5.119559	-1.761256	-0.582219
C	0.381377	-2.526086	0.310481
C	-5.257749	0.178252	-1.990119
C	-5.759580	-1.072650	-1.567197
C	0.120119	0.604316	-1.549084
C	2.559117	0.178580	-1.232762
C	3.821891	0.896950	0.490129
C	4.672185	-0.565610	-1.132676
C	4.898288	0.155574	0.032844
C	2.885836	2.405321	2.059966
C	5.475925	-2.049451	-2.797956
H	0.414062	-3.075248	2.411772
H	-1.103251	-3.468062	1.598582
H	-3.742288	1.664726	-1.727219
H	-5.460126	-2.723513	-0.228211
H	0.752061	-3.485804	-0.046064
H	1.232076	-1.853196	0.391486
H	-0.308029	-2.144887	-0.442752
H	-5.752662	0.731492	-2.774334
H	-6.647701	-1.479011	-2.029834
H	1.364802	-0.377369	-2.776281
H	5.847871	0.140146	0.547456
H	3.255792	2.915906	2.944752
H	2.030057	1.790260	2.337242
H	2.580179	3.146693	1.321826
H	6.417462	-2.561953	-2.975553
H	5.249086	-1.412771	-3.652567
H	4.684770	-2.788822	-2.677221
H	0.881655	1.402392	0.212898

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C19	1.786392
S1	C17	1.778551
S1	O4	1.458802
S1	O3	1.458475
S2	C16	1.750823
S2	N12	1.657506
S2	O6	1.446773
S2	O5	1.445226
O7	C25	1.216556
O8	C30	1.426643
O8	C27	1.321401
O9	C31	1.425833
O9	C28	1.322743
N10	C16	1.382702
N10	C18	1.380726
N10	C20	1.369101
N11	C17	1.329571
N11	C18	1.325990
N12	C25	1.369693
N12	H49	1.028577
N13	C26	1.381379
N13	C25	1.368135
N13	H41	1.012649
N14	C27	1.329920
N14	C26	1.320544
N15	C28	1.326110
N15	C26	1.319646
C16	C17	1.382133
C18	C21	1.403223
C19	C22	1.513768
C19	H32	1.093363
C19	H33	1.089588
C20	C23	1.355657
C20	H34	1.074545
C21	C24	1.361612
C21	H35	1.080392
C22	H38	1.089933
C22	H36	1.088848
C22	H37	1.087673
C23	C24	1.412605
C23	H39	1.079818
C24	H40	1.080704
C27	C29	1.384694
C28	C29	1.389124
C29	H42	1.080172
C30	H45	1.089913
C30	H44	1.089743
C30	H43	1.086467
C31	H47	1.089577
C31	H48	1.089575
C31	H46	1.086596

Solvation input


CPCM Dielectric	-0.06360719Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2272.21814132	Eh
Nuclear Repulsion	3848.43953617	Eh
Electronic Energy	-6120.65767749	Eh
One Electron Energy	-10774.64453023	Eh
Two Electron Energy	4653.98685274	Eh
Potential Energy	-4536.73907566	Eh
Kinetic Energy	2264.52093434	Eh
Virial Ratio	2.00339904
Dispersion correction	-0.031998664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.65780	-11.74003	0.91777
y	-11.96196	9.61027	-2.35169
z	-7.77986	4.24040	-3.53946
μ [Debye]			11.05040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21814132	Eh
Final Single Point Energy	-2272.25013998
CPCM Dielectric	-0.06360719	Eh
Nuclear Repulsion	3848.43953617	Eh
Dispersion correction	-0.031998664	Eh

Report data

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